Chemical Properties of 1-Propyne, 3-chloro- (CAS 624-65-7)

InChI

InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2

InChI Key

LJZPPWWHKPGCHS-UHFFFAOYSA-N

Formula

C3H3Cl

SMILES

C#CCCl

Molecular Weight¹

74.51

CAS

624-65-7

Other Names

• 2-Propynyl chloride
• 3-Chloro-1-propyne
• 3-Chloropropyne
• CH2ClC«equiv»CH
• Propargyl chloride
• Propyne, 3-chloro-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	10.70	kJ/mol	Joback Calculated Property
IE	[10.68; 10.76]	eV
IE	10.68	eV	NIST
IE	10.70	eV	NIST
IE	10.76	eV	NIST
IE	10.76	eV	NIST
IE	10.76	eV	NIST
logPoct/wat	0.858		Crippen Calculated Property
McVol	56.770	ml/mol	McGowan Calculated Property
Inp	[542.00; 545.00]
Inp	542.00		NIST
Inp	545.00		NIST
Inp	545.00		NIST
Inp	542.00		NIST
Tboil	[330.00; 331.20]	K
Tboil	331.00	K	NIST
Tboil	331.20	K	NIST
Tboil	330.00 ± 2.00	K	NIST
Tfus	185.24	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[74.18; 93.51]	J/mol×K	[295.59; 480.05]
Cp,gas	74.18	J/mol×K	295.59	Joback Calculated Property
Cp,gas	77.87	J/mol×K	326.33	Joback Calculated Property
Cp,gas	81.36	J/mol×K	357.08	Joback Calculated Property
Cp,gas	84.66	J/mol×K	387.82	Joback Calculated Property
Cp,gas	87.78	J/mol×K	418.57	Joback Calculated Property
Cp,gas	90.72	J/mol×K	449.31	Joback Calculated Property
Cp,gas	93.51	J/mol×K	480.05	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[238.41; 354.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41675e+01
Coefficient B			-2.83387e+03
Coefficient C			-3.42350e+01
Temperature range, min.			238.41
Temperature range, max.			354.23
Pvap	1.33	kPa	238.41	Calculated Property
Pvap	3.04	kPa	251.28	Calculated Property
Pvap	6.31	kPa	264.15	Calculated Property
Pvap	12.12	kPa	277.02	Calculated Property
Pvap	21.81	kPa	289.89	Calculated Property
Pvap	37.11	kPa	302.75	Calculated Property
Pvap	60.13	kPa	315.62	Calculated Property
Pvap	93.40	kPa	328.49	Calculated Property
Pvap	139.84	kPa	341.36	Calculated Property
Pvap	202.66	kPa	354.23	Calculated Property

Similar Compounds

Find more compounds similar to 1-Propyne, 3-chloro-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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